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ID: ALA1511739
Max Phase: Preclinical
Molecular Formula: C23H16Cl2N4O2
Molecular Weight: 451.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1
Standard InChI: InChI=1S/C23H16Cl2N4O2/c24-18-11-10-14(12-19(18)25)21-13-17(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31)
Standard InChI Key: ZRIKFWHKQUHDRF-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Methionyl-tRNA synthetase, putative 498 Activities
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Aberrant vpr protein 14595 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 451.31 | Molecular Weight (Monoisotopic): 450.0650 | AlogP: 5.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 1.11 | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):